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To obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes [Phys. Rev. B 29, 6443 (1984)] have shown that including a local “volume” term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni3Al alloy system. This potential can treat diatomic Ni2, diatomic Al2, fcc Ni, fcc Al and L12 Ni3Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit.

ζ-Caprolactam was polymerized in the interlayer spacing of montmorillonite, a clay mineral, yielding a nylon 6-clay hybrid (NCH) 1).

X-ray and TEM measurements revealed that each template of the silicate, which is 10 Å thick, was dispersed in the nylon 6 matrix and that the repeat unit increased from 12 Å in unintercalated material to 21 Å in the intercalated material.

Nanoindentation and nanoscratching experiments have been performed to assess the mechanical properties of several carbon thin films with potential application as wear resistant coatings for magnetic disks. These include three hydrogenated-carbon films prepared by sputter deposition in a H2/Ar gas mixture (hydrogen contents of 20, 34, and 40 atomic %) and a pure carbon film prepared by cathodic-arc plasma techniques. Each film was deposited on a silicon substrate to thickness of about 300 nm. The hardness and elastic modulus were measured using nanoindentation methods, and ultra-low load scratch tests were used to assess the scratch resistance of the films and measure friction coefficients. The results show that the hardness, elastic modulus, and scratch resistance of the 20% and 34% hydrogenated films are significantly greater than the 40% film, thereby showing that there is a limit to the amount of hydrogen producing beneficial effects. The cathodic-arc film, with a hardness of greater than 59 GPa, is considerably harder than any of the hydrogenated films and has a superior scratch resistance.

Recently the authors have demonstrated that compensated or “midgap” intrinsic hydrogenated microcrystalline silicon (μc-Si:H), as deposited by the Very High Frequency Glow Discharge (VHF-GD) technique, can be used as active layer in p-i-n solar cells. Compared to amorphous silicon (a-Si:H), μc-Si:H was found to have a significantly lower energy bandgap of around 1 eV. The combination of both materials (two absorbers with different gap energies) leads to a “real” tandem cell structure, which was called the “micromorph” cell. Micromorph cells can make better use of the sun's spectrum in contrast to conventional double-stacked a-Si:H / a-Si:H tandems.

The present study will show that the compensation technique (involving boron “microdoping”) used sofar for obtaining midgap μc-Si:H can be replaced by the application of a gas purifier. The use of this gas purifier has a beneficial influence on the transport properties of undoped intrinsic μc-Si:H. By this procedure, increased cell efficiencies in both, single microcrystalline silicon p-i-n as well as micromorph cells could be obtained. In the first case 7.7 % stable, and in the second case 13.1% initial efficiency could be achieved under AM1.5 conditions. Preliminary light-soaking experiments performed on the tandem cells indicate that microcrystalline silicon could contribute to an enhancement of the stable efficiency performance. Micromorph cell manufacturing is fully compatible to a-Si:H technology; however, its deposition rate is still too low. With further increase of the rate, a similar cost reduction potential like in a-Si:H technology can be extrapolated.

Dip coating is a simple old way of depositing onto a substrate, especially small slabs and cylinders, a uniform thin film of liquid for solidification into a coating. The basic flow is steady, and in it film thickness is set by the competition among viscous force, capillary (surface tension) force and gravity. Thickness and uniformity can be sensitive to flow conditions in the liquid bath and gas overhead. The faster the substrate is withdrawn, the thicker the film deposited. This can be countered by using volatile solutes and combining rapid enough drying with the basic liquid flow. Then the physics grows more complicated, theoretical prediction of process performance more difficult, and control of the process more demanding. Outside product R&D labs it is far less often used in precision coating manufacture than a variety of premetered coating methods.

Spin coating is a more recently developed way of getting onto piecemeal substrates, especially small flat disks, a uniform thin liquid film for the same end. The basic flow is unsteady radial drainage in which centrifugal and viscous forces so compete that ordinary (Newtonian) liquid of constant viscosity tends toward a uniform film that grows ever thinner ever more slowly. Volatile solvents are commonly used because conditions can often be found that adequately separate thinning by spin-off from later thinning and solidification by drying. Thickness and uniformity, today theoretically predictable, are sensitive to speed, gas conditions, and rheology of concentrating, solidifying liquid. For the rheology of photoresist coating in microelectronics, spin coating works well. For that of suspension coatings in magnetic disk technology the process demands more careful control; actually it is often modified.

A measure of the electron mobility anisotropy in n-type 4H and 6H-SiC has been obtained using the Hall effect over the temperature range 80K<T<600K. Hall mobility and resistivity data are collected from appropriately oriented bar patterns fabricated into high quality epitaxial material grown on (1100) or (1120)surfaces having total impurity concentrations 1017-1018 cm-3. The observed mobility ratio for 4H is μ[1120]/[0001] and is independent of temperature. For 6H, the ratio μ[1100]/[0001] decreases from ∼6.2 at 80K to ∼5.0 at 150K and is essentially constant (∼4.8) above 200K. A donor level near 0.6 eV is occasionally observed in 4H which reduces the high temperature electron mobility and introduces an apparent temperature dependence to the mobility ratio if nonuniformly distributed.

We report here methods of surface modification and device construction which consistently result in lab-scale pentacene-based TFTs with mobilities at or above 5 cm2/Vs. Surface modifications include polymeric ultrathin films presenting a passivated interface on which the semiconductor can grow. High performance TFTs have been fabricated on a variety of dielectric materials, both organic and inorganic, and are currently being implemented in manufacturable constructions. Our surface modifications have also proven useful for substituted pentacene materials and for a variety of other organic semiconductors. In addition, we report an all organic active layer, rf-powered integrated circuit. Further experiments and statistical analyses are underway to explain the elevated mobility in our samples, and efforts have been made to confirm these results through collaboration.

Low thermal conductivity is a primary limitation in the development of energy-efficient heat transfer fluids required in many industrial applications. To overcome this limitation, a new class of heat transfer fluids is being developed by suspending nanocry stalline particles in liquids such as water or oil. The resulting “nanofluids” possess extremely high thermal conductivities compared to the liquids without dispersed nanocrystalline particles. For example, 5 volume % of nanocrystalline copper oxide particles suspended in water results in an improvement in thermal conductivity of almost 60% compared to water without nanoparticles. Excellent suspension properties are also observed, with no significant settling of nanocrystalline oxide particles occurring in stationary fluids over time periods longer than several days. Direct evaporation of Cu nano-particles into pump oil results in similar improvements in thermal conductivity compared to oxide-in-water systems, but importantly, requires far smaller concentrations of dispersed nanocrystalline powder.

A general rate equation was developed to describe the reaction of nuclear waste glasses with aqueous solutions as a function of pH, the ratio of sample surface area to solution volume, temperature, time, glass- and solution composition. Thermodynamic and kinetic models have been combined in a new model. Glass network dissolution, pH variation, precipitation of stable or metastable solid reaction products, silica saturation at the glass and solution interface (reaction zone) and a residual affinity for the long term reaction under near saturation conditions have been addressed. The model has been successfully used to interpret a great number of experimental data reported in literature.

We elaborate on the explanation of radiative emission involving surface-confined states on the nanocrystallites of porous Si. After reviewing the evidence for the existence of such states, we give a model description of the origin of visible luminescence in porous Si. The model accounts for different spectral luminescence bands with distinct energies and relaxation times.

Ultra micro-indentation tests on Ni and Cu samples showed increasing hardness with decreasing penetration depth over a range from 200 to 2000 nm. The results suggest increased strain hardening with decreased indentation depth. To establish that this is a real material effect, a series of tests were conducted on amorphous materials, for which strain hardening is not expected. The hardness of Metglas® was found to be independent of depth. A simple model of the dislocation densities produced under the indenter tip describes the data well. The model is based on the fact that the high density of dislocations expected under a shallow indentation would cause an increase in measured hardness. At large depths, the density of geometrically necessary dislocations is sufficiently small to have little effect on hardness, and the measured hardness approaches the intrinsic hardness of the material.

The diffusivity and solubility are two key parameters required for understanding and modeling the behavior of oxygen in silicon. This paper gives an up to date review of experimental determinations of these parameters, including some recent unpublished data. There is very good agreement within the long-range diffusivity results determined by secondary ion mass spectrometry (SIMS), charged particle analysis (CPA), and x-ray diffraction. The oxygen diffusivity is independent of [O], orientation, ambient, or crystal doping. The data also extrapolate well to the diffusivities obtained by the intrinsic oxygen atomic hop frequency at low temperature to give a combined expression of D = 0.13 exp(−2.53eV/kT) cm2s−1. There is somewhat poorer agreement on the solubility measurements, in part due to inconsistent calibration factors and the observation of a processing-dependent extrinsic oxygen solubility. The intrinsic solubility derived from SIMS, CPA, and infrared absorption is described by [O] = 9E22 exp (−1.52 eV/kT) cm−3. Finally, the above diffusivity and solubility parameters are compared to modeling of oxygen related phenomena in silicon, such as thermal donor and precipitate formation kinetics, and interaction with point defects during the relaxation of stress-aligned dichroism.

Cu2ZnSnS4 (CZTS) thin films were fabricated by using three RF co-sputtering continued with sulfurization method. The new type of thin film solar cells using CZTS as an absorber consists of buffer-layer and window-layer on CZTS films that were fabricated on a Mo-coated Soda Lime Glass (SLG) substrate. It was confirmed that CZTS solar cells with high conversion efficiency existed in a relatively narrow composition region. In this paper, the fabrication method of CZTS-based thin film solar cells in our laboratory was stated briefly and the influence of the composition ratio on the photovoltaic properties were presented. Furthermore, the properties of a genuine non-toxic solar cell using a Cd-free buffer-layer were introduced.

This paper is a historical review (mostly personal) of some major developments in this wide, direct gap material. It includes key technologies of synthesis, electrical and optical properties and many applications.

A new, differential method for determining the stiffness of a sub-micron indentation contact area is presented. This allows measurement of elastic modulus as well as plastic hardness, continuously during a single indentation, and without the need for discrete unloading cycles. Some of the new experiments that become possible with this technique, especially at the nanometre scale, are described. We show quantitatively that electropolished tungsten reproducibly exhibits the ideal theoretical lattice strength at small indentation loads.

PLZT thin layers were deposited onto various substrates by sol-gel methods, and crystallized under different conditions and substrate treatments. Relationships are given for the chemical characteristics of the substrate's surface and the preferred orientations which develop on heat treatment. A preferred (111) orientation always developed for perovskite crystallized on Pt layers which contained Ti on the surface. This was attributed to the formation of Pt3Ti and the role of heteroepitaxial nucleation and growth sites. In addition, a preferred (100) orientation was also obtained on unannealed Pt/Ti/SiO2/Si substrates which were free of Ti on the surface. This was attributed to self-textured growth with flat faces striving for minimum surface energy conditions. The results are discussed in terms of the importance of interfacial chemistry on the control of texture for crystallization of PLZT thin layers on coated substrates.

Results of an investigation aimed at developing a technique by which the fracture toughness of a thin film or small volume can be determined in nanoindentation experiments are reported. The method is based on the radial cracking which occurs when brittle materials are deformed by a sharp indenter such as a Vickers or Berkovich diamond. In microindentation experiments, the lengths of radial cracks have been found to correlate reasonably well with fracture toughness, and a simple semi-empirical method has been developed to compute the toughness from the crack lengths. However, a problem is encountered in extending this method into the nanoindentation regime with the standard Berkovich indenter in that there are well defined loads, called cracking thresholds, below which indentation cracking does not occur in most brittle materials. We have recently found that the problems imposed by the cracking threshold can be largely overcome by using an indenter with the geometry of the corner of a cube. For the cube-corner indenter, cracking thresholds in most brittle materials are as small as 1 mN (∼ 0.1 grams). In addition, the simple, well-developed relationship between toughness and crack length used for the Vickers indenter in the microindentation regime can be used for the cube-corner indenter in the nanoindentation regime provided a different empirical constant is used.

The aqueous polycondensation of resorcinol with formaldehyde proceeds through a sol-gel transition and results in the formation of highly crosslinked, transparent gels. If the solvent is simply evaporated from the pores of these gels, large capillary forces are exerted and a collapsed structure known as a xerogel is formed. In order to preserve the gel skeleton and minimize shrinkage, the aforementioned solvent or its substitute must be removed under supercritical conditions. The microporous material that results from this operation is known as an aerogel. Because resorcinol-formaldehyde aerogels and xerogels consist of a highly crosslinked aromatic polymer, they can be pyrolyzed in an inert atmosphere to form vitreous carbon monoliths. The resultant porous materials are black in color and no longer transparent, yet they retain the ultrafine cell size (< 50 nm), high surface area (600-800 m2 /g), and the interconnected particle morphology of their organic precursors. The thermal, acoustic, mechanical, and electrical properties of carbon aerogels/xerogels primarily depend upon polymerization conditions and pyrolysis temperature. In this paper, the chemistry-structure-property relationships of these unique materials will be discussed in detail.

We have grown crystals of the carbon structure C60 by sublimation. In contrast to solution-grown crystals, the sublimed crystals have long range order with no evidence of solvent inclusions. Sublimed C60 forms three dimensional, faceted crystals with a close-packed, face-centered cubic unit cell. We have refined a crystal structure using the “soccer ball” model of the C60 molecule. The results indicate that the C60 molecule has the expected spherical shape, however the data are not sufficiently accurate to unambiguously determine atomic positions.

We report on growth, doping, and characterization studies of GaN films produced by the Electron Cyclotron Resonance microwave plasma assisted Molecular Beam Epitaxy. The films were grown heteroepitaxially on sapphire (0001), whose surface was converted into atomically smooth AIN by plasma nitridation. The GaN films were grown in two temperature steps, a process found to promote the layer-by-layer growth mode. ECR plasma conditions to grow either n-type autodoped or semi-insulating GaN film were identified. The structure and microstructure as well as the electrical properties of these two classes of films are discussed. A systematic dependence between electron mobility and net carrier concentration was found, which predicts that the mobility of GaN with a net carrier concentration of 1014cm−3 is about 104cm2 /V.s. The insulating films were intentionally doped either p-type or n-type by incorporation of Mg or Si during film growth. Hole or electron concentrations at 300K between 1018-1019cm−3 have been obtained without requiring any post-growth treatment.